GENERAL INFO

Title: /pOMePh_Bpin/PhI Cu_Phen_pOMePhPh_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42881
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H20CuIN2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1358.42670660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0843 -10.7388 1.5621 17.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4016 -156.3305 -203.0154 -11.5722 11.0669 23.9314

JOB |

Energies

Energy Value Units
SCF Done: -1358.42670660 Eh
Zero-point correction 0.389761 Eh
Thermal correction to Energy 0.416531 Eh
Thermal correction to Enthalpy 0.417475 Eh
Thermal correction to Gibbs Free Energy 0.327274 Eh
Sum of electronic and zero-point Energies -1358.036945 Eh
Sum of electronic and thermal Energies -1358.010176 Eh
Sum of electronic and thermal Enthalpies -1358.009232 Eh
Sum of electronic and thermal Free Energies -1358.099433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0843 -10.7388 1.5621 17.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4016 -156.3306 -203.0155 -11.5722 11.0669 23.9314

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